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Information card for entry 2229288
Preview
| Coordinates | 2229288.cif |
|---|---|
| Structure factors | 2229288.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (<i>Z</i>)-5-Benzenecarbothioyl-1,11-dimethyl-6-phenyl-5<i>H</i>- dibenzo[<i>d</i>,<i>f</i>][1,3]diazepine |
|---|---|
| Formula | C28 H22 N2 S |
| Calculated formula | C28 H22 N2 S |
| SMILES | S=C(N1c2c(c(ccc2)C)c2c(N=C1c1ccccc1)cccc2C)c1ccccc1 |
| Title of publication | (<i>Z</i>)-5-Benzenecarbothioyl-1,11-dimethyl-6-phenyl-5<i>H</i>-dibenzo[<i>d</i>,<i>f</i>][1,3]diazepine |
| Authors of publication | Zhang, Jia-Xin; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o364 |
| a | 8.7665 ± 0.0018 Å |
| b | 11.605 ± 0.003 Å |
| c | 21.392 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2176.3 ± 0.9 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0461 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0817 |
| Weighted residual factors for all reflections included in the refinement | 0.0852 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229288.cif 2229288.hkl |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229288.cif 2229288.hkl |
| 181213 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/92. |
2229288.cif 2229288.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229288.cif 2229288.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229288.cif 2229288.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229288.cif 2229288.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229288.cif 2229288.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229288.cif 2229288.hkl |
| 12381 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2229288 via cif-deposit CGI script. |
2229288.cif |
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Users of the data should acknowledge the original authors of the
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